7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 204672
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(CN3CC(CCC3)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2CN1CCCC(C1)C)O
• InChI: InChI=1S/C26H25NO6/c1-15-5-4-10-27(13-15)14-20-21(28)9-8-17-18(12-23(29)32-25(17)20)19-11-16-6-3-7-22(31-2)24(16)33-26(19)30/h3,6-9,11-12,15,28H,4-5,10,13-14H2,1-2H3
• InChIKey: LBQDUJOOKLHPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4-(8-methoxy-2-oxochromen-3-yl)-8-[(3-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164260582
• PubChem CID: 6273200

理论计算性质

• Acid pKa: 6.4408517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2910959
• LogD (pH = 7.4): 2.2057524
• Log P: 2.231167
• 摩尔折射率: 124.3325 cm^3
• 极化性: 47.474712 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds